ISSN:
1434-6079
Keywords:
31.20.Di
;
33.10. - n
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract A purely ab initio study of the vibronic structure of the C2H spectrum in the region up to 7000 cm−1, which is complicated by the coupling of theX 2Σ+ andA 2 II systems, is presented. The potential surfaces for the three lowest-lying electronic states 12 A′, 22 A′ and 12 A″ correlating withX 2Σ+ andA 2 II at the linear molecular geometry are calculated for the various geometrical distortions by means of the multireference configuration interaction (MRD-CI) method. These adiabatic surfaces are transformed into suitable diabatic counterparts. An approach is developed for a simultaneous treatment of three electronic states coupled via the bending and C-C stretching vibrations. Spin-orbit splitting of the vibronic levels and the vibronically averaged values for the hyperfine coupling constants are computed. The results obtained in this study enable a reliable explanation of the available experimental findings of the C2H spectrum and predict a number of features to be verified by future experiments.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01426704
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